MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01683287

Type: Ionized
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]C(C(=O)Nc1ccccc1F)C

InChI:

InChI=1/C16H18FN3O3S/c1-11(16(21)20-15-5-3-2-4-14(15)17)19-10-12-6-8-13(9-7-12)24(18,22)23/h2-9,11,19H,10H2,1H3,(H3,18,20,21,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5679 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.97061	SlogP: 1.1543	Reactive groups: 0

Topological Properties
Globularity: 0.034649	Sterimol/B1: 2.20711	Sterimol/B2: 3.16517	Sterimol/B3: 4.20889
Sterimol/B4: 7.20782	Sterimol/L: 19.2516

Surface and Volume Properties
Accessible surface: 599.397	Positive charged surface: 297.847	Negative charged surface: 301.55	Volume: 312.875
Hydrophobic surface: 423.236	Hydrophilic surface: 176.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01683285
ENAMINE-ZINC06602150